1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C13H9F9O3 — CID 146006273

IUPAC1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCOc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H9F9O3/c1-24-6-3-4-7(8(5-6)25-2)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3
InChIKeyPWLRJLJXJCNKBE-UHFFFAOYSA-N
MW384.19 g/mol
LogP4.35
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146006273) has the molecular formula C13H9F9O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146006273
Molecular FormulaC13H9F9O3
Molecular Weight384.19 g/mol
Exact Mass384.04
IUPAC Name1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCOc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H9F9O3/c1-24-6-3-4-7(8(5-6)25-2)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3
InChIKeyPWLRJLJXJCNKBE-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007229
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 19177842
1-(2,4-dimethoxyphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446903
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,4-heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamide
CID 91727289
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279
2,4-dimethoxybenzoate
CID 6947027
1-(2,4-dimethoxyphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084833
2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 146006289
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146006273) is 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is PWLRJLJXJCNKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O3/c1-24-6-3-4-7(8(5-6)25-2)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 384.19 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).